K(TeI3)2
Alexandria ALEXAlex-ID: agm003500441 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1016_spg15
TeI K2TeI6 TeI4
2022-02-27 22:24:57.996371
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003500441).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm003500441
data_agm003500441
_cell_length_a 11.96199
_cell_length_b 10.72294
_cell_length_c 10.72294
_cell_angle_alpha 74.50935
_cell_angle_beta 64.15702
_cell_angle_gamma 64.15702
_cell_volume 1109.00642
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.25000 0.11087 0.88913 1.00000
K2 K 0.75000 0.88913 0.11087 1.00000
Te1 Te 0.28005 0.62278 0.71145 1.00000
Te2 Te 0.21995 0.28855 0.37722 1.00000
Te3 Te 0.71995 0.37722 0.28855 1.00000
Te4 Te 0.78005 0.71145 0.62278 1.00000
I1 I 0.54504 0.66665 0.62232 1.00000
I2 I 0.95496 0.37768 0.33335 1.00000
I3 I 0.45496 0.33335 0.37768 1.00000
I4 I 0.04504 0.62232 0.66665 1.00000
I5 I 0.83715 0.89956 0.39492 1.00000
I6 I 0.66285 0.60508 0.10044 1.00000
I7 I 0.16285 0.10044 0.60508 1.00000
I8 I 0.33715 0.39492 0.89956 1.00000
I9 I 0.09214 0.87335 0.91237 1.00000
I10 I 0.40786 0.08763 0.12665 1.00000
I11 I 0.90786 0.12665 0.08763 1.00000
I12 I 0.59214 0.91237 0.87335 1.00000
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